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Propylcyclohexane
CAS: 1678-92-8 | C9H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1678-92-8
Molecular Formula:
C9H18
Molecular Mass:
126.24 g/mol
Names and Synonyms:
Propylcyclohexane
Cyclohexane, propyl-
Propylcyclohexane
n-Propylcyclohexane
NSC 44885
Prop-3-yl-cyclohexane
Identifiers:
SMILES:
CCCC1CCCCC1
InChI:
InChI=1S/C9H18/c1-2-6-9-7-4-3-5-8-9/h9H,2-8H2,1H3
Key Properties
Boiling Point
156.7 °C
CAS Common Chemistry
Melting Point
-94.9 °C
CAS Common Chemistry
Density
0.79 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.24 g/mol | CAS Common Chemistry |
| 126.24300000000001 g/mol | RDKit | |
| 126.140850576 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7898 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 156.7 °C | CAS Common Chemistry |
| Canonical SMILES | CCCC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H18/c1-2-6-9-7-4-3-5-8-9/h9H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DEDZSLCZHWTGOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -94.9 °C | CAS Common Chemistry |
| Name | Propylcyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.3668000000000022 | RDKit |
| Molar Refractivity | 41.483000000000004 | RDKit |
